Package schrodinger :: Package analysis :: Module enrichment :: Class TitleEnrichmentCalculator
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Class TitleEnrichmentCalculator

object --+    
         |    
Calculator --+
             |
            TitleEnrichmentCalculator


SYNOPSIS

    actives = 'one two three'.split()
    ndecoys = 10
    # we'll pretend that actives 'one' and 'two' docked successfully, as
    # well as five of the decoys, in the order below:
    results = 'one d1 two d2 d5 d6 d9'.split()

    c=TitleEnrichmentCalculator(actives, results, ndecoys)
    c.calculateMetrics()
    c.report()

DESCRIPTION

    This is a subclass of schrodinger.analysis.enrichment.Calculator that
    takes simple lists of titles (strings) instead of filenames or
    structure objects. This is meant as an optimization to reduce overhead
    when thousands of enrichment calculations need to be done on the fly.

    The actives list is just a list of active ligand titles.

    The results list is a list of ligand titles, sorted by rank.

    When a title appears more than once, only the first occurrence is
    counted.

Instance Methods [hide private]
 
parseInput(self)
Sets instance data members from parsed input actives and results files.

Inherited from Calculator: __init__, __repr__, calcAUAC, calcActivesInN, calcActivesInNStar, calcAveNumberOutrankingDecoys, calcBEDROC, calcDEF, calcDEFP, calcDEFStar, calcEF, calcEFF, calcEFP, calcEFStar, calcFOD, calcMWUROC, calcRIE, calcROC, calculateMetrics, calculateSensitivity, calculateSpecificity, format, getActiveRankCsvRows, getCsvRows, getPercentScreenCurvePoints, getROCAreaRomberg, getROCCurvePoints, report, savePlot

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Methods [hide private]

Inherited from Calculator: parseCanvasCsv

Inherited from Calculator (private): _sortCanvasCsv, _splitCanvasCsv

Class Variables [hide private]

Inherited from Calculator: csv_file_ext, ef_precision, eff_precision, efp_precision, efs_precision, fod_precision, rept_file_ext, table_file_ext, table_sep, title_rank_re

Properties [hide private]

Inherited from Calculator: max_ef_value

Inherited from object: __class__

Method Details [hide private]

parseInput(self)

 

Sets instance data members from parsed input actives and results files.

Overrides: Calculator.parseInput
(inherited documentation)